Ligand profile

PXX

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: KP13_01264 — Soluble cytochrome b562

Via homolog PDB 3foo UniProt P0ABE7 Formula C₁₄H₁₁N₃O
Mol. weight 237.26 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
PXX
PDB
3foo
UniProt (similar protein)
P0ABE7
Target protein
KP13_01264

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 237.26 Da
LogP (Crippen) 2.74
H-bond donors 1
H-bond acceptors 3
TPSA 54.88 Ų
Rotatable bonds 1
Aromatic rings 3 / 3
Heavy atoms 18
Fraction sp³ C 0.07
Formula C₁₄H₁₁N₃O

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

Estimated from TPSA and LogP only: TPSA ≤ 90 Ų and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

  • TPSA ≤ 90 Ų 54.9
  • −1 ≤ LogP ≤ 5 2.74
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 237.3
  • LogP ≤ 5 2.74
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 54.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(=O)Nc1cc2cccnc2c3c1cccn3
InChI 
InChI=1S/C14H11N3O/c1-9(18)17-12-8-10-4-2-6-15-13(10)14-11(12)5-3-7-16-14/h2-8H,1H3,(H,17,18)
InChIKey 
AAJXINSCZMZERD-UHFFFAOYSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Source
PDB
Binding sites
PF07361

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to KP13_01264.

PDB 10

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ZINC 50

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)